[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium

C106H136O8S4+4 — CID 159175649

IUPAC[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29O2S.C25H27O2S.C24H25O2S.C23H23O2S.8CH4/c1-6-26(4,5)25(27)28-24-19(2)17-23(18-20(24)3)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-5-18(2)25(26)27-24-19(3)16-23(17-20(24)4)28(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21;;;;;;;;/h7-18H,6H2,1-5H3;6-18H,5H2,1-4H3;5-18H,4H2,1-3H3;4-18H,3H2,1-2H3;8*1H4/q4*+1;;;;;;;;
InChIKeyKMFWPLQSDDMMBY-UHFFFAOYSA-N
MW1666.51 g/mol
LogP30.04
Rot. Bonds24

About [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium

[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 159175649) has the molecular formula C106H136O8S4+4 and a molecular weight of 1666.51 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
PubChem CID159175649
Molecular FormulaC106H136O8S4+4
Molecular Weight1666.51 g/mol
Exact Mass1664.91
IUPAC Name[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H29O2S.C25H27O2S.C24H25O2S.C23H23O2S.8CH4/c1-6-26(4,5)25(27)28-24-19(2)17-23(18-20(24)3)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-5-18(2)25(26)27-24-19(3)16-23(17-20(24)4)28(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21;;;;;;;;/h7-18H,6H2,1-5H3;6-18H,5H2,1-4H3;5-18H,4H2,1-3H3;4-18H,3H2,1-2H3;8*1H4/q4*+1;;;;;;;;
InChIKeyKMFWPLQSDDMMBY-UHFFFAOYSA-N
XLogP30.04
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001666.51
LogP ≤ 530.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium with MolForge

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Related Compounds

[4-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2,2-dimethylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-methylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 158187730
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 161404527
[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthren-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthren-5-ium-5-ylphenyl) 2-methylbutanoate
CID 159886243
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,2-dimethylbutanoate;(4-dibenzothiophen-5-ium-5-ylphenyl) 2-methylbutanoate;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2,2-dimethylbutanoate;[4-(10,10-dioxothianthren-5-ium-5-yl)phenyl] 2-methylbutanoate;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;(4-thianthrene-5,10-diium-5-ylphenyl) 2,2-dimethylbutanoate;(4-thianthrene-5,10-diium-5-ylphenyl) 2-methylbutanoate
CID 161155425
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
[4-(4-ethoxy-4-oxobutanoyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium
CID 59435129
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
bis[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 164717689
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium (CID 159175649) is [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)C(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCC(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is KMFWPLQSDDMMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2S.C25H27O2S.C24H25O2S.C23H23O2S.8CH4/c1-6-26(4,5)25(27)28-24-19(2)17-23(18-20(24)3)29(21-13-9-7-10-14-21)22-15-11-8-12-16-22;1-5-18(2)25(26)27-24-19(3)16-23(17-20(24)4)28(21-12-8-6-9-13-21)22-14-10-7-11-15-22;1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-3-18(2)23(24)25-19-14-16-22(17-15-19)26(20-10-6-4-7-11-20)21-12-8-5-9-13-21;;;;;;;;/h7-18H,6H2,1-5H3;6-18H,5H2,1-4H3;5-18H,4H2,1-3H3;4-18H,3H2,1-2H3;8*1H4/q4*+1;;;;;;;;.
What are the key properties of [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium?
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 1666.51 g/mol, XLogP of 30.04, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 159175649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).